A Model Calculation of Infrared Spectra in Cyclohexanol

• Authors: M. Nowina Konopka , T. Wasiutyński
• Languages of publication: EN

Abstracts

EN

A model calculation based on semiempirical methods for the cyclohexanol molecules is presented. Energetically preferred molecular conformations and possibility of different hydrogen bond networks in the crystal are discussed. The calculated and the experimental infrared spectra are compared. The results corroborate earlier suggestions that the rich polymorphism of cyclohexanol is due to the existence of both axial and equatorial isomers in solid phases and different architecture of hydrogen bonds network.

Keywords

EN

61.50.Ah; 63.20.Dj; 78.20.Bh; 78.30.Jw; 78.30.Ly

Discipline

• 61.50.Ah: Theory of crystal structure, crystal symmetry; calculations and modeling
• 78.30.Ly: Disordered solids
• 78.30.Jw: Organic compounds, polymers
• 78.20.Bh: Theory, models, and numerical simulation

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1999
• Volume: 96
• Issue: 3-4
• Pages: 399-407

Dates

published

1999-09

received

1999-02-18

(unknown)

1999-05-18

Contributors

author

M. Nowina Konopka

• H. Niewodniczański Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Kraków, Poland

author

T. Wasiutyński

• H. Niewodniczański Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Kraków, Poland

Identifiers

DOI

10.12693/APhysPolA.96.399